4-(2-bromoethoxy)-1-chloro-2-methylbenzene

• ChemBase ID: 31530
• Molecular Formular: C9H10BrClO
• Molecular Mass: 249.5321
• Monoisotopic Mass: 247.96035462
• SMILES: c1(c(ccc(c1)OCCBr)Cl)C
• Canonical SMILES: BrCCOc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H10BrClO/c1-7-6-8(12-5-4-10)2-3-9(7)11/h2-3,6H,4-5H2,1H3
• InChIKey: QTMOHEJWUQAGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)-1-chloro-2-methylbenzene
• IUPAC Traditional name: 4-(2-bromoethoxy)-1-chloro-2-methylbenzene
• Synonyms: 4-(2-Bromo-ethoxy)-1-chloro-2-methyl-benzene

Database IDs

• MDL Number: MFCD02030855
• PubChem SID: 160994837
• PubChem CID: 15090640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7830257
• LogD (pH = 7.4): 3.7830257
• Log P: 3.7830257
• Molar Refractivity: 54.694 cm^3
• Polarizability: 21.073713 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false